(3,5-dimethyl-1H-pyrazol-4-yl)methanamine dihydrobromide

• ChemBase编号: 30630
• 分子式: C6H13Br2N3
• 平均质量: 286.99552
• 单一同位素质量: 284.94762143
• SMILES: c1(c([nH]nc1C)C)CN.Br.Br
• Canonical SMILES: NCc1c(C)n[nH]c1C.Br.Br
• InChI: InChI=1S/C6H11N3.2BrH/c1-4-6(3-7)5(2)9-8-4;;/h3,7H2,1-2H3,(H,8,9);2*1H
• InChIKey: IWOSWIYVRCKHAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3,5-dimethyl-1H-pyrazol-4-yl)methanamine dihydrobromide
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)methanamine dihydrobromide
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl)methanamine dihydrobromide; C-(3,5-Dimethyl-1H-pyrazol-4-yl)-methylamine dihydrobromide

登记号

• MDL号: MFCD09789512
• PubChem SID: 160993937
• PubChem CID: 16415301

理论计算性质

• Acid pKa: 15.051657
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -3.197184
• LogD (pH = 7.4): -1.9623891
• Log P: -0.26587027
• 摩尔折射率: 37.96 cm^3
• 极化性: 14.021697 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 成盐信息: 2 HBr